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PUBCHEM-ZINC05858251

 MMsINC code: MMs03420984
Type: Neutral
Formula: C12H10N2O6
SMILES:   o1c(ccc1\N=C\c1oc([N+](=O)[O-])cc1)C(OCC)=O
InChI:   InChI=1/C12H10N2O6/c1-2-18-12(15)9-4-5-10(20-9)13-7-8-3-6-11(19-8)14(16)17/h3-7H,2H2,1H3/b13-7+

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Potential Energy
Epot(MMFF94)=54.4351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.22 g/mol  logS: -4.93445  SlogP: 2.7081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270469  Sterimol/B1: 2.00665  Sterimol/B2: 3.07124  Sterimol/B3: 3.43608
  Sterimol/B4: 7.45536  Sterimol/L: 16.9427 
 
 Surface and Volume Properties
  Accessible surface: 522.146  Positive charged surface: 279.2  Negative charged surface: 242.946  Volume: 235.125
  Hydrophobic surface: 299.508  Hydrophilic surface: 222.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.